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首页> 外文期刊>The Journal of Chemical Physics >Note: Volume errors and equimolar surfaces
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Note: Volume errors and equimolar surfaces

机译:注意:体积误差和等摩尔表面

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摘要

Excess volumes related to the process of forming a spherical cavity in water were used to obtain the excess number of solvent molecules at the accessible surface. The expression presented in a previous work to describe the scaling of this property with the cavity radius has been revised. In particular, changes were introduced in order to agree with results from scaled particle theory in the limit of very small cavities. This expression enables one to obtain equimolar radii and, after free energy calculations, the surface tension at the equimolar surfaces. The effect of the excess volume errors on these properties is discussed.
机译:与在水中形成球形腔体的过程有关的过量体积用于获得可及表面上过量的溶剂分子。以前的工作中描述的随腔半径缩放此特性的表达式已被修改。特别是,为了在很小的空腔范围内与按比例缩放粒子理论的结果相一致,引入了一些更改。该表达式使人们可以获得等摩尔半径,并在自由能计算之后获得等摩尔表面的表面张力。讨论了多余的体积误差对这些特性的影响。

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